element(s): ['Al', 'Au'] AFLOW prototype label: AB_mP8_11_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4739', '0.51401783', '0.99687978', '92.9612', '0.81795767', '0.42036014', '0.31911071', '0.042039596', '0.97253683', '0.80659101', '0.50507911', '0.68852277'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Au', 'Au'] representative atom coordinates = [[0.18204233 0.25 0.57963986] [0.68088929 0.25 0.9579604 ] [0.02746317 0.25 0.19340899] [0.49492089 0.25 0.31147723]] spacegroup = 11 cell = [[6.4739, 0, 0], [0, 3.3277, 0], [-0.33339610654779, 0, 6.4450826779909]] ========================================= Step Time Energy fmax BFGS: 0 16:12:19 -26.748606 0.8972 BFGS: 1 16:12:19 -26.800164 0.7998 BFGS: 2 16:12:19 -26.961230 0.5520 BFGS: 3 16:12:19 -27.064559 0.5178 BFGS: 4 16:12:19 -27.121320 0.5043 BFGS: 5 16:12:19 -27.154782 0.5844 BFGS: 6 16:12:19 -27.213453 0.6086 BFGS: 7 16:12:19 -27.269391 0.4929 BFGS: 8 16:12:19 -27.312721 0.4409 BFGS: 9 16:12:19 -27.335627 0.5292 BFGS: 10 16:12:19 -27.352840 0.5834 BFGS: 11 16:12:19 -27.385832 0.6442 BFGS: 12 16:12:19 -27.420111 0.6675 BFGS: 13 16:12:19 -27.456010 0.6649 BFGS: 14 16:12:19 -27.493586 0.6501 BFGS: 15 16:12:19 -27.532873 0.6335 BFGS: 16 16:12:19 -27.573779 0.6556 BFGS: 17 16:12:19 -27.615844 0.6775 BFGS: 18 16:12:19 -27.658463 0.6928 BFGS: 19 16:12:19 -27.700860 0.7042 BFGS: 20 16:12:19 -27.742140 0.7139 BFGS: 21 16:12:19 -27.782986 0.7194 BFGS: 22 16:12:19 -27.825520 0.7156 BFGS: 23 16:12:19 -27.870304 0.6990 BFGS: 24 16:12:19 -27.916870 0.6658 BFGS: 25 16:12:19 -27.964527 0.6103 BFGS: 26 16:12:19 -28.012022 0.5549 BFGS: 27 16:12:19 -28.056145 0.4911 BFGS: 28 16:12:19 -28.090800 0.3980 BFGS: 29 16:12:19 -28.115175 0.3636 BFGS: 30 16:12:19 -28.132815 0.4070 BFGS: 31 16:12:19 -28.169779 0.4011 BFGS: 32 16:12:19 -28.189232 0.2818 BFGS: 33 16:12:19 -28.199267 0.2096 BFGS: 34 16:12:19 -28.206912 0.2174 BFGS: 35 16:12:19 -28.212939 0.1791 BFGS: 36 16:12:19 -28.217360 0.1598 BFGS: 37 16:12:19 -28.221627 0.1181 BFGS: 38 16:12:19 -28.224101 0.0611 BFGS: 39 16:12:19 -28.224732 0.0403 BFGS: 40 16:12:19 -28.224921 0.0338 BFGS: 41 16:12:19 -28.225092 0.0223 BFGS: 42 16:12:19 -28.225239 0.0157 BFGS: 43 16:12:19 -28.225319 0.0112 BFGS: 44 16:12:19 -28.225340 0.0088 BFGS: 45 16:12:19 -28.225349 0.0095 BFGS: 46 16:12:19 -28.225362 0.0096 BFGS: 47 16:12:19 -28.225383 0.0085 BFGS: 48 16:12:19 -28.225405 0.0067 BFGS: 49 16:12:19 -28.225415 0.0051 BFGS: 50 16:12:19 -28.225418 0.0050 BFGS: 51 16:12:19 -28.225420 0.0053 BFGS: 52 16:12:19 -28.225424 0.0054 BFGS: 53 16:12:19 -28.225429 0.0049 BFGS: 54 16:12:19 -28.225434 0.0052 BFGS: 55 16:12:19 -28.225437 0.0060 BFGS: 56 16:12:19 -28.225440 0.0058 BFGS: 57 16:12:19 -28.225444 0.0046 BFGS: 58 16:12:19 -28.225449 0.0032 BFGS: 59 16:12:19 -28.225453 0.0030 BFGS: 60 16:12:19 -28.225454 0.0022 BFGS: 61 16:12:19 -28.225455 0.0018 BFGS: 62 16:12:19 -28.225455 0.0016 BFGS: 63 16:12:19 -28.225456 0.0013 BFGS: 64 16:12:19 -28.225457 0.0010 BFGS: 65 16:12:19 -28.225457 0.0006 BFGS: 66 16:12:19 -28.225457 0.0005 BFGS: 67 16:12:19 -28.225457 0.0005 BFGS: 68 16:12:19 -28.225457 0.0005 BFGS: 69 16:12:19 -28.225458 0.0005 BFGS: 70 16:12:19 -28.225458 0.0005 BFGS: 71 16:12:19 -28.225458 0.0003 BFGS: 72 16:12:20 -28.225458 0.0003 BFGS: 73 16:12:20 -28.225458 0.0004 BFGS: 74 16:12:20 -28.225458 0.0004 BFGS: 75 16:12:20 -28.225458 0.0004 BFGS: 76 16:12:20 -28.225458 0.0003 BFGS: 77 16:12:20 -28.225458 0.0003 BFGS: 78 16:12:20 -28.225458 0.0001 BFGS: 79 16:12:20 -28.225458 0.0000 BFGS: 80 16:12:20 -28.225458 0.0000 BFGS: 81 16:12:20 -28.225458 0.0000 BFGS: 82 16:12:20 -28.225458 0.0000 Minimization converged after 82 steps. Maximum force component: 2.402346985728217e-09 eV/Angstrom Maximum stress component: 1.5330612863327572e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] basis = [[0.17894724 0.25 0.59276043] [0.82105276 0.75 0.40723957] [0.67755216 0.25 0.03762498] [0.32244784 0.75 0.96237502] [0.06648152 0.25 0.17773194] [0.93351848 0.75 0.82226806] [0.45077717 0.25 0.32513483] [0.54922283 0.75 0.67486517]] cellpar = Cell([[7.133120108219882, -5.16135357903931e-17, -0.3861555400040669], [-2.9016658567584654e-17, 2.799232964331142, 6.757199681058663e-17], [-0.7539576421088292, 1.2343661293294134e-16, 6.916740003624459]]) forces = [[ 1.46519706e-10 -2.73632031e-26 -1.54086707e-09] [-1.46519706e-10 2.73631858e-26 1.54086707e-09] [-1.77379422e-09 3.18454038e-26 1.20396358e-09] [ 1.77379422e-09 -3.18454038e-26 -1.20396358e-09] [ 2.50818843e-10 3.96390038e-26 2.40234699e-09] [-2.50818843e-10 -3.96390038e-26 -2.40234699e-09] [-1.26001354e-10 -1.05511190e-26 -6.61231105e-10] [ 1.26001354e-10 1.05511190e-26 6.61231105e-10]] stress = [-8.12554055e-11 -1.53306129e-10 -8.47555353e-11 -4.59472199e-26 -7.82776005e-12 -4.83547494e-27] energy per atom = -3.5281822490152077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0